(2H-1,3-benzodioxol-4-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 627860
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(cc(o1)CN(Cc1c2OCOc2ccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1cccc2c1OCO2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17N3O3/c1-21(10-14-4-2-6-17-18(14)23-12-22-17)11-15-8-16(20-24-15)13-5-3-7-19-9-13/h2-9H,10-12H2,1H3
• InChIKey: NUKBQDVPKCOIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (1,3-benzodioxol-4-ylmethyl)methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81878954
• LogD (pH = 7.4): 2.2110128
• Log P: 2.362299
• 摩尔折射率: 88.907 cm^3
• 极化性: 35.470272 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5